General Information of the Compound
| Compound ID |
CP0429803
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| Compound Name |
[4-[[6-(4-benzoylpiperazin-1-yl)-2,4-dioxopyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C31H27N5O6S
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| Molecular Weight |
597.653
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| Canonical SMILES |
O=C(N1CCN(CC1)c1cc(=O)[nH]c(=O)n1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)c1ccccc1
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| InChI |
InChI=1S/C31H27N5O6S/c37-28-19-29(34-15-17-35(18-16-34)30(38)23-5-2-1-3-6-23)36(31(39)33-28)21-22-9-11-25(12-10-22)42-43(40,41)27-8-4-7-24-20-32-14-13-26(24)27/h1-14,19-20H,15-18,21H2,(H,33,37,39)
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| InChIKey |
PJXCMJBLORKNJD-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound